CAS RN: 1357920-84-3
Belizatinib
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5 package records2 with current stock3 grade groups
- Product code: starshine_CAS1357920-84-3
- Purity/Analytical Methods: >99.0%
1357920-84-3 / 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
Basic Information
CAS
1357920-84-3
Multi CAS
No
Molecular Formula
C33H44FN5O3
Molecular Weight
577.700000
Exact Mass
577.342818
SMILES
CC(C)NC(=O)C1CCC(CC1)N2C3=C(C=CC(=C3)CN4CCC(CC4)C(C)(C)O)N=C2NC(=O)C5=CC=C(C=C5)F
InChI
InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)
InChIKey
WSTUJEXAPHIEIM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
15
Fraction Csp3
0.55
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
3
Molar refractivity
162.66
TPSA
99.49
LogP / Solubility
WLOGP
5.67
MLOGP
5.03
XLogP3
4.5
Consensus LogP
5.07
Log S (ESOL)
-6.73
Class (ESOL)
Insoluble
Log S (Ali)
-8.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.08
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5
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